HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate
Ethyl 3-({2-[(4-cyano-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-ylamino)propionate · Ethyl 3-(2-(((4-cyanophenyl) amino) methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole -5-carboxamido) propanoate oxalate · DB-6 · Dabigatran iMpurity I · route 1 N-3 intermediate · Dabigatran Intermediate 3 · -1-methyl-N-(pyridin-2-yl) · Ethyl 3-(2-(((4-cyanophenyl)
Identifiers & Physical Properties
| CAS No. | 211915-84-3 |
|---|---|
| Molecular formula | C27H26N6O3 |
| Average molar mass | 482.5 g/mol |
| Monoisotopic mass | 482.20663871 g/mol |
| SMILES | CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1 |
| InChIKey | OZBOESGNDSVMDK-UHFFFAOYSA-N |
| PubChem CID | 11627749 |
| DTXSID | DTXSID90469667 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 113 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 10 |
| Heavy atoms | 36 |
| Formal charge | 0 |
| Complexity | 792 |
| Melting point | 149-151°C |
| Boiling point | 756.4±60.0 °C(Predicted) |
| Density | 1.25±0.1 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| Solubility | DMSO (Slightly, Sonicated), Methanol (Very Slightly, Sonicated) |
| pKa (acidity coefficient) | 4.21±0.10(Predicted) |
| Physical state | Solid |
| Color | White to Pale Beige |
| InChIKey | OZBOESGNDSVMDK-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)CCN(C(C1=CC=C2N(C)C(CNC3=CC=C(C#N)C=C3)=NC2=C1)=O)C1=NC=CC=C1 |
| FDA UNII | B24J67PN4T |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 |
Safety & Regulations
| Signal word | Warning |
|---|---|
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 |
Applications & Uses
Uses
Nonpeptide thrombin inhibitor intermediate.